Compound Detail
CHEMBL475965
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COc1ccc(-c2ccc(C(=O)Nc3cccc(Cn4ncc(N5CCNCC5)cc4=O)c3C)cc2)cn1
Basic Information
| ChEMBL ID | CHEMBL475965 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFWGJAXMPXZADJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
3.33
ALogP
8
HBA
2
HBD
101.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.2
Ki 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 8.2 | 8.2 | 6.3 | 1 |
| Mas-related G-protein coupled receptor member X1 CHEMBL5850 | EC50 | 8.2 | 7.9 | 6.3 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.04 | 6.04 | 912.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 6.31 | nM | 8.2 | Agonist activity at human MrgX1 receptor expressed in HEK293 cells assessed as i... | 19146417 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 6.31 | nM | 8.2 | Displacement of [3H]ketanserin from 5HT2A receptor expressed in HEK293 cells | 19146417 |
| Mas-related G-protein coupled receptor member X1 | EC50 | = | 25.12 | nM | 7.6 | Agonist activity at human MrgX1 transfected in HEK293 cells by FLIPR assay | 25288495 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 912.01 | nM | 6.04 | Displacement of [3H]5HT from 5HT2B receptor expressed in HEK293 cells | 19146417 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19146417 | 10.1021/jm800962k | Unchecked | 11 |
| 25288495 | 10.1016/j.bmc.2014.09.025 | Mas-related G-protein coupled receptor member X1 | 4 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2A | 2 |
| 19146417 | 10.1021/jm800962k | Muscarinic acetylcholine receptor M1 | 1 |
| 19146417 | 10.1021/jm800962k | Cholecystokinin receptor type A | 1 |
| 19146417 | 10.1021/jm800962k | B2 bradykinin receptor | 1 |
| 19146417 | 10.1021/jm800962k | Beta-1 adrenergic receptor | 1 |
| 19146417 | 10.1021/jm800962k | Adenosine receptor A3 | 1 |
| 19146417 | 10.1021/jm800962k | Adenosine receptor A2a | 1 |
| 19146417 | 10.1021/jm800962k | Adenosine receptor A1 | 1 |
| 19146417 | 10.1021/jm800962k | Kappa-type opioid receptor | 1 |
| 19146417 | 10.1021/jm800962k | Muscarinic acetylcholine receptor M2 | 1 |
| 19146417 | 10.1021/jm800962k | Muscarinic acetylcholine receptor M4 | 1 |
| 19146417 | 10.1021/jm800962k | Type-1 angiotensin II receptor | 1 |
| 19146417 | 10.1021/jm800962k | D(1A) dopamine receptor | 1 |
| 19146417 | 10.1021/jm800962k | Delta-type opioid receptor | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 5A | 1 |
| 19146417 | 10.1021/jm800962k | C-X-C chemokine receptor type 2 | 1 |
| 19146417 | 10.1021/jm800962k | Mas-related G-protein coupled receptor member X1 | 1 |
| 19146417 | 10.1021/jm800962k | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine